#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304594
loop_
_publ_author_name
'Guang-Chuan Ou'
'Long Jiang'
'Xiao-Long Feng'
'Tong-Bu Lu'
_publ_section_title
;
Spontaneous Resolution of a Racemic Nickel(II) Complex and Helicity
Induction via Hydrogen Bonding: The Effect of Chiral Building Blocks on the
Helicity of One-Dimensional Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2710
_journal_page_last               2718
_journal_paper_doi               10.1021/ic7021424
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C25 H46 Cl N5 Ni O6'
_chemical_formula_weight         606.83
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6159(9)
_cell_length_b                   12.6159(9)
_cell_length_c                   18.211(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2898.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15241
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.6584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4959
_reflns_number_total             6142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7021424-file003.cif
_cod_data_source_block           61221m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2898.4(5)
_cod_database_code               4304594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4969(3) 0.3943(3) 0.29277(19) 0.0292(8) Uani 1 1 d . . .
H1A H 0.5475 0.4498 0.3085 0.035 Uiso 1 1 calc R . .
H1B H 0.4403 0.3894 0.3302 0.035 Uiso 1 1 calc R . .
C2 C 0.4490(2) 0.4248(2) 0.21996(19) 0.0274(7) Uani 1 1 d . . .
H2A H 0.4127 0.4941 0.2245 0.033 Uiso 1 1 calc R . .
H2B H 0.5056 0.4318 0.1826 0.033 Uiso 1 1 calc R . .
C3 C 0.3311(3) 0.3653(2) 0.12098(18) 0.0293(7) Uani 1 1 d . . .
H3 H 0.3918 0.3608 0.0858 0.035 Uiso 1 1 calc R . .
C4 C 0.2818(4) 0.4748(3) 0.1145(2) 0.0470(11) Uani 1 1 d . . .
H4A H 0.2216 0.4802 0.1483 0.071 Uiso 1 1 calc R . .
H4B H 0.2572 0.4860 0.0641 0.071 Uiso 1 1 calc R . .
H4C H 0.3347 0.5287 0.1270 0.071 Uiso 1 1 calc R . .
C5 C 0.2486(3) 0.2830(3) 0.09886(19) 0.0286(7) Uani 1 1 d . . .
H5A H 0.2108 0.3106 0.0553 0.034 Uiso 1 1 calc R . .
H5B H 0.1962 0.2783 0.1391 0.034 Uiso 1 1 calc R . .
C6 C 0.2851(2) 0.1702(2) 0.08103(17) 0.0236(7) Uani 1 1 d . . .
C7 C 0.3702(3) 0.1700(3) 0.02165(19) 0.0324(8) Uani 1 1 d . . .
H7A H 0.4341 0.2051 0.0403 0.049 Uiso 1 1 calc R . .
H7B H 0.3442 0.2082 -0.0216 0.049 Uiso 1 1 calc R . .
H7C H 0.3871 0.0968 0.0081 0.049 Uiso 1 1 calc R . .
C8 C 0.1896(3) 0.1076(3) 0.0521(2) 0.0352(8) Uani 1 1 d . . .
H8A H 0.2088 0.0326 0.0473 0.053 Uiso 1 1 calc R . .
H8B H 0.1687 0.1354 0.0040 0.053 Uiso 1 1 calc R . .
H8C H 0.1303 0.1146 0.0865 0.053 Uiso 1 1 calc R . .
C9 C 0.2509(2) 0.0906(3) 0.20399(19) 0.0268(7) Uani 1 1 d . . .
H9A H 0.2060 0.0325 0.1849 0.032 Uiso 1 1 calc R . .
H9B H 0.2049 0.1527 0.2135 0.032 Uiso 1 1 calc R . .
C10 C 0.3033(3) 0.0558(3) 0.27505(19) 0.0273(8) Uani 1 1 d . . .
H10A H 0.2484 0.0370 0.3117 0.033 Uiso 1 1 calc R . .
H10B H 0.3476 -0.0076 0.2661 0.033 Uiso 1 1 calc R . .
C11 C 0.4330(3) 0.1101(3) 0.36911(17) 0.0285(7) Uani 1 1 d . . .
H11 H 0.4869 0.0569 0.3529 0.034 Uiso 1 1 calc R . .
C12 C 0.3657(3) 0.0596(4) 0.4292(2) 0.0495(11) Uani 1 1 d . . .
H12A H 0.3129 0.1108 0.4465 0.074 Uiso 1 1 calc R . .
H12B H 0.4114 0.0385 0.4702 0.074 Uiso 1 1 calc R . .
H12C H 0.3296 -0.0031 0.4095 0.074 Uiso 1 1 calc R . .
C13 C 0.4918(3) 0.2049(3) 0.40217(18) 0.0323(8) Uani 1 1 d . . .
H13A H 0.4398 0.2630 0.4083 0.039 Uiso 1 1 calc R . .
H13B H 0.5156 0.1843 0.4520 0.039 Uiso 1 1 calc R . .
C14 C 0.5871(3) 0.2500(3) 0.36180(19) 0.0309(8) Uani 1 1 d . . .
C15 C 0.6735(3) 0.1671(3) 0.3522(2) 0.0432(10) Uani 1 1 d . . .
H15A H 0.7002 0.1456 0.4005 0.065 Uiso 1 1 calc R . .
H15B H 0.7317 0.1971 0.3232 0.065 Uiso 1 1 calc R . .
H15C H 0.6444 0.1052 0.3267 0.065 Uiso 1 1 calc R . .
C16 C 0.6346(3) 0.3383(3) 0.4107(2) 0.0413(9) Uani 1 1 d . . .
H16A H 0.5795 0.3901 0.4228 0.062 Uiso 1 1 calc R . .
H16B H 0.6924 0.3737 0.3844 0.062 Uiso 1 1 calc R . .
H16C H 0.6623 0.3069 0.4561 0.062 Uiso 1 1 calc R . .
C17 C 0.6249(2) 0.1794(2) 0.10476(16) 0.0207(7) Uani 1 1 d . . .
C18 C 0.6001(2) 0.0645(2) 0.12572(16) 0.0210(6) Uani 1 1 d . . .
H18 H 0.5448 0.0396 0.0903 0.025 Uiso 1 1 calc R . .
C19 C 0.6931(2) -0.0134(3) 0.11863(19) 0.0267(7) Uani 1 1 d . . .
H19A H 0.6646 -0.0864 0.1156 0.032 Uiso 1 1 calc R . .
H19B H 0.7313 0.0014 0.0723 0.032 Uiso 1 1 calc R . .
C20 C 0.7700(3) -0.0075(3) 0.18130(19) 0.0285(8) Uani 1 1 d . . .
C21 C 0.7609(4) -0.0771(3) 0.2400(2) 0.0445(10) Uani 1 1 d . . .
H21 H 0.7074 -0.1300 0.2391 0.053 Uiso 1 1 calc R . .
C22 C 0.8283(4) -0.0707(4) 0.2998(3) 0.0634(15) Uani 1 1 d . . .
H22 H 0.8208 -0.1180 0.3400 0.076 Uiso 1 1 calc R . .
C23 C 0.9074(4) 0.0064(4) 0.3000(3) 0.0699(18) Uani 1 1 d . . .
H23 H 0.9541 0.0116 0.3407 0.084 Uiso 1 1 calc R . .
C24 C 0.9186(4) 0.0741(4) 0.2427(3) 0.0599(14) Uani 1 1 d . . .
H24 H 0.9736 0.1256 0.2432 0.072 Uiso 1 1 calc R . .
C25 C 0.8490(3) 0.0684(3) 0.1826(2) 0.0419(10) Uani 1 1 d . . .
H25 H 0.8562 0.1167 0.1429 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.39515(7) 0.81849(6) 0.12670(5) 0.0335(2) Uani 1 1 d . . .
N1 N 0.5528(2) 0.2912(2) 0.28757(15) 0.0261(6) Uani 1 1 d . . .
H1C H 0.6153 0.3054 0.2623 0.031 Uiso 1 1 calc R . .
N2 N 0.37207(19) 0.34289(19) 0.19662(13) 0.0212(6) Uani 1 1 d . . .
H2C H 0.3151 0.3439 0.2290 0.025 Uiso 1 1 calc R . .
N3 N 0.33178(19) 0.1188(2) 0.14874(14) 0.0202(5) Uani 1 1 d . . .
H3A H 0.3613 0.0552 0.1331 0.024 Uiso 1 1 calc R . .
N4 N 0.3692(2) 0.1424(2) 0.30321(14) 0.0220(6) Uani 1 1 d . . .
H4D H 0.3238 0.1963 0.3180 0.026 Uiso 1 1 calc R . .
N5 N 0.54989(19) 0.06234(19) 0.19917(14) 0.0213(6) Uani 1 1 d . . .
H5C H 0.6012 0.0610 0.2350 0.026 Uiso 1 1 calc R . .
H5D H 0.5088 0.0025 0.2039 0.026 Uiso 1 1 calc R . .
Ni1 Ni 0.45493(3) 0.19910(3) 0.211243(19) 0.01900(9) Uani 1 1 d . . .
O1 O 0.56608(17) 0.24952(16) 0.13393(12) 0.0245(5) Uani 1 1 d . . .
O2 O 0.69529(17) 0.19693(18) 0.05856(13) 0.0295(5) Uani 1 1 d . . .
O3 O 0.4163(4) 0.7214(2) 0.0957(2) 0.0941(14) Uani 1 1 d . . .
O4 O 0.4649(2) 0.8382(2) 0.18744(16) 0.0528(8) Uani 1 1 d . . .
O5 O 0.2903(3) 0.8246(4) 0.1555(2) 0.1060(16) Uani 1 1 d . . .
O6 O 0.4051(3) 0.9011(2) 0.07324(15) 0.0565(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.0(3) . . ?
N2 C2 C1 109.7(3) . . ?
N2 C3 C4 112.6(3) . . ?
N2 C3 C5 110.5(3) . . ?
C4 C3 C5 108.6(3) . . ?
C3 C5 C6 119.0(3) . . ?
N3 C6 C7 107.6(2) . . ?
N3 C6 C5 110.0(2) . . ?
C7 C6 C5 111.3(3) . . ?
N3 C6 C8 111.4(3) . . ?
C7 C6 C8 108.0(3) . . ?
C5 C6 C8 108.4(3) . . ?
N3 C9 C10 110.5(2) . . ?
N4 C10 C9 109.2(3) . . ?
N4 C11 C12 112.9(3) . . ?
N4 C11 C13 111.2(3) . . ?
C12 C11 C13 108.3(3) . . ?
C14 C13 C11 119.1(3) . . ?
N1 C14 C13 109.6(3) . . ?
N1 C14 C15 109.8(3) . . ?
C13 C14 C15 111.4(3) . . ?
N1 C14 C16 112.3(3) . . ?
C13 C14 C16 107.3(3) . . ?
C15 C14 C16 106.4(3) . . ?
O2 C17 O1 125.1(3) . . ?
O2 C17 C18 118.9(3) . . ?
O1 C17 C18 115.8(2) . . ?
N5 C18 C17 109.3(2) . . ?
N5 C18 C19 113.0(3) . . ?
C17 C18 C19 115.4(2) . . ?
C20 C19 C18 113.5(3) . . ?
C25 C20 C21 118.9(4) . . ?
C25 C20 C19 121.0(3) . . ?
C21 C20 C19 120.1(3) . . ?
C22 C21 C20 121.2(4) . . ?
C21 C22 C23 118.8(5) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 120.1(4) . . ?
C20 C25 C24 120.0(4) . . ?
O3 Cl1 O5 112.3(3) . . ?
O3 Cl1 O6 110.6(2) . . ?
O5 Cl1 O6 107.0(2) . . ?
O3 Cl1 O4 110.6(2) . . ?
O5 Cl1 O4 106.1(2) . . ?
O6 Cl1 O4 110.13(17) . . ?
C1 N1 C14 112.4(2) . . ?
C1 N1 Ni1 103.75(19) . . ?
C14 N1 Ni1 123.1(2) . . ?
C2 N2 C3 111.0(2) . . ?
C2 N2 Ni1 103.85(18) . . ?
C3 N2 Ni1 116.68(18) . . ?
C9 N3 C6 112.9(2) . . ?
C9 N3 Ni1 104.41(18) . . ?
C6 N3 Ni1 120.34(18) . . ?
C10 N4 C11 112.4(2) . . ?
C10 N4 Ni1 105.36(19) . . ?
C11 N4 Ni1 116.75(19) . . ?
C18 N5 Ni1 108.78(18) . . ?
O1 Ni1 N2 89.18(9) . . ?
O1 Ni1 N5 78.32(9) . . ?
N2 Ni1 N5 165.93(10) . . ?
O1 Ni1 N4 168.43(10) . . ?
N2 Ni1 N4 97.89(10) . . ?
N5 Ni1 N4 95.51(9) . . ?
O1 Ni1 N3 105.59(9) . . ?
N2 Ni1 N3 88.87(9) . . ?
N5 Ni1 N3 88.30(9) . . ?
N4 Ni1 N3 83.79(10) . . ?
O1 Ni1 N1 83.55(9) . . ?
N2 Ni1 N1 84.46(10) . . ?
N5 Ni1 N1 100.33(10) . . ?
N4 Ni1 N1 88.01(10) . . ?
N3 Ni1 N1 168.64(10) . . ?
C17 O1 Ni1 117.50(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.483(4) . ?
C1 C2 1.507(5) . ?
C2 N2 1.480(4) . ?
C3 N2 1.498(4) . ?
C3 C4 1.519(5) . ?
C3 C5 1.524(5) . ?
C5 C6 1.530(5) . ?
C6 N3 1.513(4) . ?
C6 C7 1.524(5) . ?
C6 C8 1.534(4) . ?
C9 N3 1.476(4) . ?
C9 C10 1.518(5) . ?
C10 N4 1.466(4) . ?
C11 N4 1.501(4) . ?
C11 C12 1.524(5) . ?
C11 C13 1.532(5) . ?
C13 C14 1.519(5) . ?
C14 N1 1.511(4) . ?
C14 C15 1.521(5) . ?
C14 C16 1.547(5) . ?
C17 O2 1.244(4) . ?
C17 O1 1.271(4) . ?
C17 C18 1.531(4) . ?
C18 N5 1.480(4) . ?
C18 C19 1.536(4) . ?
C19 C20 1.500(5) . ?
C20 C25 1.382(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.385(6) . ?
C22 C23 1.393(7) . ?
C23 C24 1.355(8) . ?
C24 C25 1.405(6) . ?
Cl1 O3 1.375(3) . ?
Cl1 O5 1.425(3) . ?
Cl1 O6 1.431(3) . ?
Cl1 O4 1.435(3) . ?
N1 Ni1 2.192(3) . ?
N2 Ni1 2.111(2) . ?
N3 Ni1 2.176(3) . ?
N4 Ni1 2.118(2) . ?
N5 Ni1 2.112(2) . ?
Ni1 O1 2.086(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5D O4 0.92 2.17 3.031(4) 156.4 1_545
N4 H4D O2 0.93 2.11 2.988(3) 156.5 4_565
N3 H3A O6 0.93 2.30 3.208(4) 166.6 1_545
N2 H2C O2 0.93 2.14 3.045(3) 165.0 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 59.9(3) . . . . ?
N2 C3 C5 C6 -72.0(4) . . . . ?
C4 C3 C5 C6 164.1(3) . . . . ?
C3 C5 C6 N3 64.4(4) . . . . ?
C3 C5 C6 C7 -54.9(4) . . . . ?
C3 C5 C6 C8 -173.6(3) . . . . ?
N3 C9 C10 N4 59.5(3) . . . . ?
N4 C11 C13 C14 -72.9(4) . . . . ?
C12 C11 C13 C14 162.5(3) . . . . ?
C11 C13 C14 N1 62.2(4) . . . . ?
C11 C13 C14 C15 -59.6(4) . . . . ?
C11 C13 C14 C16 -175.7(3) . . . . ?
O2 C17 C18 N5 157.0(3) . . . . ?
O1 C17 C18 N5 -26.8(4) . . . . ?
O2 C17 C18 C19 28.4(4) . . . . ?
O1 C17 C18 C19 -155.4(3) . . . . ?
N5 C18 C19 C20 -47.9(4) . . . . ?
C17 C18 C19 C20 78.8(3) . . . . ?
C18 C19 C20 C25 -82.8(4) . . . . ?
C18 C19 C20 C21 95.6(4) . . . . ?
C25 C20 C21 C22 0.9(5) . . . . ?
C19 C20 C21 C22 -177.5(3) . . . . ?
C20 C21 C22 C23 -0.9(6) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C19 C20 C25 C24 178.5(3) . . . . ?
C23 C24 C25 C20 -1.0(6) . . . . ?
C2 C1 N1 C14 -171.1(3) . . . . ?
C2 C1 N1 Ni1 -36.0(3) . . . . ?
C13 C14 N1 C1 76.3(3) . . . . ?
C15 C14 N1 C1 -161.0(3) . . . . ?
C16 C14 N1 C1 -42.8(4) . . . . ?
C13 C14 N1 Ni1 -48.8(3) . . . . ?
C15 C14 N1 Ni1 73.9(3) . . . . ?
C16 C14 N1 Ni1 -167.9(2) . . . . ?
C1 C2 N2 C3 -174.3(3) . . . . ?
C1 C2 N2 Ni1 -48.1(3) . . . . ?
C4 C3 N2 C2 -56.1(4) . . . . ?
C5 C3 N2 C2 -177.6(2) . . . . ?
C4 C3 N2 Ni1 -174.7(2) . . . . ?
C5 C3 N2 Ni1 63.7(3) . . . . ?
C10 C9 N3 C6 -171.1(3) . . . . ?
C10 C9 N3 Ni1 -38.6(3) . . . . ?
C7 C6 N3 C9 -166.1(3) . . . . ?
C5 C6 N3 C9 72.4(3) . . . . ?
C8 C6 N3 C9 -47.9(3) . . . . ?
C7 C6 N3 Ni1 69.8(3) . . . . ?
C5 C6 N3 Ni1 -51.7(3) . . . . ?
C8 C6 N3 Ni1 -172.0(2) . . . . ?
C9 C10 N4 C11 -173.8(3) . . . . ?
C9 C10 N4 Ni1 -45.6(3) . . . . ?
C12 C11 N4 C10 -52.0(4) . . . . ?
C13 C11 N4 C10 -174.0(3) . . . . ?
C12 C11 N4 Ni1 -173.9(2) . . . . ?
C13 C11 N4 Ni1 64.1(3) . . . . ?
C17 C18 N5 Ni1 34.4(3) . . . . ?
C19 C18 N5 Ni1 164.3(2) . . . . ?
C2 N2 Ni1 O1 -61.96(19) . . . . ?
C3 N2 Ni1 O1 60.5(2) . . . . ?
C2 N2 Ni1 N5 -89.1(4) . . . . ?
C3 N2 Ni1 N5 33.3(5) . . . . ?
C2 N2 Ni1 N4 108.85(19) . . . . ?
C3 N2 Ni1 N4 -128.7(2) . . . . ?
C2 N2 Ni1 N3 -167.58(19) . . . . ?
C3 N2 Ni1 N3 -45.1(2) . . . . ?
C2 N2 Ni1 N1 21.64(19) . . . . ?
C3 N2 Ni1 N1 144.1(2) . . . . ?
C18 N5 Ni1 O1 -25.38(18) . . . . ?
C18 N5 Ni1 N2 2.4(5) . . . . ?
C18 N5 Ni1 N4 164.52(18) . . . . ?
C18 N5 Ni1 N3 80.92(19) . . . . ?
C18 N5 Ni1 N1 -106.51(19) . . . . ?
C10 N4 Ni1 O1 -125.8(4) . . . . ?
C11 N4 Ni1 O1 -0.2(6) . . . . ?
C10 N4 Ni1 N2 107.0(2) . . . . ?
C11 N4 Ni1 N2 -127.5(2) . . . . ?
C10 N4 Ni1 N5 -68.7(2) . . . . ?
C11 N4 Ni1 N5 56.9(2) . . . . ?
C10 N4 Ni1 N3 19.0(2) . . . . ?
C11 N4 Ni1 N3 144.5(2) . . . . ?
C10 N4 Ni1 N1 -168.9(2) . . . . ?
C11 N4 Ni1 N1 -43.3(2) . . . . ?
C9 N3 Ni1 O1 -176.22(18) . . . . ?
C6 N3 Ni1 O1 -48.1(2) . . . . ?
C9 N3 Ni1 N2 -87.39(19) . . . . ?
C6 N3 Ni1 N2 40.7(2) . . . . ?
C9 N3 Ni1 N5 106.40(19) . . . . ?
C6 N3 Ni1 N5 -125.5(2) . . . . ?
C9 N3 Ni1 N4 10.67(18) . . . . ?
C6 N3 Ni1 N4 138.8(2) . . . . ?
C9 N3 Ni1 N1 -33.4(6) . . . . ?
C6 N3 Ni1 N1 94.7(5) . . . . ?
C1 N1 Ni1 O1 97.25(19) . . . . ?
C14 N1 Ni1 O1 -133.9(2) . . . . ?
C1 N1 Ni1 N2 7.45(19) . . . . ?
C14 N1 Ni1 N2 136.3(2) . . . . ?
C1 N1 Ni1 N5 174.09(19) . . . . ?
C14 N1 Ni1 N5 -57.1(2) . . . . ?
C1 N1 Ni1 N4 -90.7(2) . . . . ?
C14 N1 Ni1 N4 38.2(2) . . . . ?
C1 N1 Ni1 N3 -46.9(6) . . . . ?
C14 N1 Ni1 N3 81.9(6) . . . . ?
O2 C17 O1 Ni1 -179.2(2) . . . . ?
C18 C17 O1 Ni1 4.9(3) . . . . ?
N2 Ni1 O1 C17 -161.6(2) . . . . ?
N5 Ni1 O1 C17 11.9(2) . . . . ?
N4 Ni1 O1 C17 70.5(5) . . . . ?
N3 Ni1 O1 C17 -73.0(2) . . . . ?
N1 Ni1 O1 C17 113.9(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127740
